近年來，單層砷化鎵(GaSe)常作為電子、自旋電子和光電應用中潛在的二維 (2D) 材料。此外，從堆疊2D凡得瓦(vdW)異質結構(Hs)中獲得混合結構，例如：GaSe和異質結構石墨烯 (GaSe/Gr)，提供光電元件設計更多選擇及合適的系統。本研究使用分子動力學(MD)及非平衡分子動力學(NEMD)模擬來研究原始/線缺陷/奈米多孔GaSe (NPGS)與GaSe/Gr結構的異向機械性質及熱導率(TC)，這是設計奈米元件的關鍵技術。在機械性質研究方面，我們研究溫度、頸寬、孔形狀、相對密度和孔徑效應對單層GaSe及NPGS膜結構機械性質的影響。在大多數拉伸模擬下，裂紋始於高應力集中區域，例如孔隙邊緣或角落。裂紋垂直於受拉方向擴展，並沿膜的曲折方向擴展。我們還發現溫度升高提高了原子動能，加速了斷裂過程並顯著降低 GaSe的機械性質。相對密度是確定材料機械性質的重要參數。同樣地，頸寬的尺寸效應表明了兩種材料特性，包括「越小越堅韌」和「越小越強」。孔形狀，特別是金剛石孔，由於不同的拉伸頸部寬度影響應力分佈及吸收，導致不同的機械響應，尤其是材料韌性。然而，NPG的一些力學參數受孔隙形狀的影響不大。
我們還評估了缺陷長度、缺陷角度、偏離中心線和平行缺陷對GaSe/Gr 機械性質的影響。由於石墨烯襯底的增強，異質結構GaSe/Gr的楊氏模數、失效應力及應變遠高於原始GaSe，達到5.8/1.2/5.9倍。應力比與應變比的關係圖描述了具有線缺陷的 GaSe/Gr不斷變化的異向機械性質的可視化和合理化。線缺陷設計揭示了在不同方向微調GaSe/Gr的機械性質的高能力和多功能性。本研究與其他研究進行比較。證明微調和改善二維材料在可拉伸電子和超級電容器設備中的潛在應用的機械性能的潛力。此外，我們分析原始和奈米多孔 GaSe、GaSe/Gr 與石墨烯之間的熱傳導。研究溫差、孔形狀、樣品長度和平均溫度對GaSe及GaSe/Gr熱導率的影響。由於石墨烯襯底的高熱導率，異質結構GaSe/Gr的熱導率比GaSe大。NEMD計算得到的熱導率結果與理論預測結果一致，且熱導率不受熱源和散熱器溫差的影響。此外，奈米多孔GaSe/Gr的 熱導率明顯低於原始的樣品，孔形狀可以理想地調節奈米多孔GaSe/Gr的熱導率和溫度分佈。此外，原始GaSe/Gr TC隨著平均溫度從800K降到100K及樣品長度從20 nm增加到70 nm而呈現增加趨勢。在室溫下，對於 ZZ 和 AC 方向，獲得的無限長度的平面內 GaSe/Gr 熱導率為 282.49、 215.77 W/mK。
綜觀上述，本研究將有助於深入了解原始和奈米多孔GaSe/Gr, GaSe, Gr的機械和熱導率，並將擴大其在自旋電子、奈米電子和熱電設備中的成功應用。

Gallium selenide (GaSe) monolayer (GSM) was recently proposed as a potential two-dimension (2D) material in electronic, spintronic, and optoelectronic applications. Besides, stacking of 2D van der Waals (vdW) heterostructures (Hs) to obtain hybrid structures, like GaSe and graphene (Gr) heterostructure (GaSeGrHs), provides more opportunities and suitable systems for designing optoelectronic devices. This work investigates the anisotropic mechanical properties and thermal conductivity of the pristine/line defect/ nanoporous GaSe (NPGS) and GaSeGrHs structure using molecular dynamics (MD) and non-equilibrium MD (NEMD) simulations, which are the key to designing nanodevices.
For mechanical studies, we first investigated the GaSe monolayer and NPGS membrane structure-mechanical property correlation, especially the influences of temperature, neck width, pore shape, relative density, and pore size. In most tensile cases, crack initiates at high-stress concentration regions such as pore edges or corners. The crack propagates perpendicular to the tension direction and prefers to spread in the zigzag directions of membranes. We also find that increasing temperature improves the atom's kinetic energy, accelerating the fracture process and significantly reducing the GaSe mechanical properties. The relative density is a particular essential parameter to determine material mechanical properties. Likewise, the size effect of neck width indicates both material characteristics, including “smaller is tougher” and “smaller is stronger.” Pore shape, notably diamond-pore, influences the stress distribution and absorption due to different tensile neck widths, leading to different mechanical responses, especially the material toughness. However, some mechanical parameters of NPGS were not much affected by pore shapes.
Similarly, the effects of defect length, defect angle, offset line from the center, and parallel defect on the mechanical properties of GaSeGrHs are evaluated. We found that Young's modulus, failure stress, and strain of the GaSeGr heterostructure are much higher than those of pristine GaSe due to the graphene substrate enhancement, with  5.8/1.2/5.9 times. The diagram for stress-ratio versus strain-ratio depicts the visualizing and rationalizing of the changing mechanical anisotropy of the GaSeGrHs with line defects. The line-defect designs reveal a high ability and versatility in fine-tuning the mechanical properties of GaSeGrHs in different directions. A systematic comparison between this study and the others is presented. That demonstrates the potential of fine-tuning and improving the 2D materials' mechanical properties for their potential applications in stretchable electronics and supercapacitor devices.
In addition, we analyzed thermal transport across pristine and nanoporous GaSe, GaSeGrHs, and graphene for thermal conductivity studies. The impact of temperature difference, pore shape, sample length, and averaged temperature on GaSe and GaSeGrHs was investigated. We found that the GaSeGr heterostructure thermal conductivity (TC) is much larger than those of GaSe due to the high TC of the graphene substrate. The TC results obtained from NEMD calculations agree with those obtained from the theoretical prediction formula, and TC is not affected by temperature differences between the heat source and sink. Besides, the nanoporous GaSeGrHs TC is significantly lower than the pristine one, and pore shapes can desirably adjust the TC and the temperature distribution of nanoporous GaSeGrHs. Besides, the pristine GaSeGrHs TC shows an increasing trend as the average temperature decreases from 800K to 100 K and the sample length increases from 20 to 70 nm. The obtained in-plane GaSeGrHs TC for an infinite length is 282.49 and 215.77 W/mK for ZZ and AC directions at room temperature.
Overall, this work would aid a deep understanding of the mechanical and TC of pristine and nanoporous GaSeGrHs/GaSe/Gr and would enlarge its successful applications in future spintronic, nanoelectronic, and thermoelectric appliances.

Contents

摘要 i
ABSTRACT iii
Acknowledgments vi
Contents viii
List of abbreviations and symbols xi
List of table captions xiii
List of figure captions xiv
Chapter 1 INTRODUCTION 1
1.1 Overview 1
1.2 Thesis objectives 5
1.3 Organization of the dissertation 6
Chapter 2 LITERATURE REVIEW 8
2.1 Two dimension graphene and GaSe 8
2.2. Nanoporous 2D-materials 10
2.3 Gallium selenide/Graphene heterostructures 12
Chapter 3 SIMULATION METHODS 15
3.1 Tensile study 15
3.1.1. Physical model and parameters for tensile process of gallium selenide monolayer 15
3.1.2. Physical model and parameters for tensile process of gallium selenide/graphene heterostructure 17
3.2 Physical model for thermal conductivity calculations 19
3.2.1. Physical model and parameters for thermal transport in gallium selenide monolayer 19
3.2.2. Physical model and parameters for thermal transport calculations of gallium selenide/graphene heterostructure 21
3.3 Interaction potential 22
3.4 Physical properties calculation 23
3.4.1. Strain calculation 23
3.4.2. Stress calculation 24
3.4.3. Critical energy release rate 24
3.4.4. Mixture rule 25
3.4.5. Temperature calculation 25
3.4.6. Thermal conductivity calculation 26
Chapter 4 MECHANICAL PROPERTIES STUDIES 28
4.1 Structure-mechanical property relations of nanoporous two-dimensional gallium selenide 28
4.1.1 Influences of temperature on a square NPGS membrane 28
4.1.2 Influences of neck width on GSM mechanical properties under uniaxial tension 37
4.1.3 Influences of pore shape on GSM mechanical properties under uniaxial tension 43
4.1.4 Influences of relative density or pore size effect on GSM mechanical properties under uniaxial tension 50
4.2 Effects of surface defects on mechanical properties and fracture mechanism of gallium selenide/graphene heterostructure 55
4.2.1 Model validation 55
4.2.2 Effect of centered line defect with variable length 57
4.2.3 Effect of centered line defect with varying tilted angle 63
4.2.4 Effect of an offset line defect from centre 68
Chapter 5 THERMAL CONDUCTIVITY CALCULATIONS 83
5.1 Thermal conductivity of GaSe monolayer 83
5.1.1 Effect of temperature on thermal conductivity of GaSe monolayer 83
5.1.2 Effects of model length on thermal conductivity of GaSe monolayer 85
5.1.3 Effects of the temperature difference between the heat source and sink 87
5.2 Influence of structural defect and size on thermal conductivity of gallium selenide/graphene heterostructure 88
5.2.1. Model validation 88
5.2.2. Influence of pore shape on GaSeGrHs thermal conductivity 91
5.2.2 Influence of temperature on GaSeGrHs thermal conductivity 96
5.2.3. Influence of model size on GaSeGrHs thermal conductivity 100
5.2.4 Influence of temperature difference 103
5.3 Summary and comparison 104
Chapter 6 CONCLUSIONS AND FUTURE WORK 107
6.1 Conclusion 107
6.2 Future work 107
References 109
Curriculum vitae 133
Publication list 134

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